7-[2-(trimethylsilyl)ethynyl]-2H,3H-[1,4]dioxino[2,3-b]pyridine

• ChemBase编号: 54574
• 分子式: C12H15NO2Si
• 平均质量: 233.3385
• 单一同位素质量: 233.08720526
• SMILES: c1(cnc2c(c1)OCCO2)C#C[Si](C)(C)C
• Canonical SMILES: C[Si](C#Cc1cnc2c(c1)OCCO2)(C)C
• InChI: InChI=1S/C12H15NO2Si/c1-16(2,3)7-4-10-8-11-12(13-9-10)15-6-5-14-11/h8-9H,5-6H2,1-3H3
• InChIKey: BTHBOCUKDGDVNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(trimethylsilyl)ethynyl]-2H,3H-[1,4]dioxino[2,3-b]pyridine
• IUPAC传统名: 7-[2-(trimethylsilyl)ethynyl]-2H,3H-[1,4]dioxino[2,3-b]pyridine
• 别名: 7-((Trimethylsilyl)ethynyl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine; 7-((Trimethylsilyl)ethynyl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

登记号

• MDL号: MFCD18374091
• PubChem SID: 162059337
• PubChem CID: 50987486

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7492368
• LogD (pH = 7.4): 2.7492993
• Log P: 2.7493
• 摩尔折射率: 55.4086 cm^3
• 极化性: 24.781855 Å^3
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C12H15NO2Si

详细说明

Sigma Aldrich - ADE000045

Other Notes
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